(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal

C16H17ClO2 — CID 102104109

IUPAC(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal
SMILESC/C(=C\C=O)CCC/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO2/c1-13(11-12-18)5-3-2-4-6-16(19)14-7-9-15(17)10-8-14/h4,6-12H,2-3,5H2,1H3/b6-4+,13-11+
InChIKeyWFFINBFSJNVMMS-OACCZNHXSA-N
MW276.76 g/mol
LogP4.39
Rot. Bonds7

About (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal

(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal (PubChem CID 102104109) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal.

Molecular Properties

Compound Name(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal
PubChem CID102104109
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal
SMILESC/C(=C\C=O)CCC/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO2/c1-13(11-12-18)5-3-2-4-6-16(19)14-7-9-15(17)10-8-14/h4,6-12H,2-3,5H2,1H3/b6-4+,13-11+
InChIKeyWFFINBFSJNVMMS-OACCZNHXSA-N
XLogP4.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11644250
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(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
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1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
9-(4-chlorophenyl)sulfonylnon-6-en-2-one
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[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
(E)-1-(4-bromophenyl)dec-2-en-1-one
CID 122377174
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
Se-(4-chlorophenyl) (E)-hept-2-eneselenoate
CID 10614263
(E)-6-bromo-1-(4-fluorophenyl)hex-2-en-1-one
CID 164672815

Frequently Asked Questions

What is the IUPAC name of (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal?
The IUPAC name of (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal (CID 102104109) is (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal.
What is the SMILES notation for (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal?
The canonical SMILES for (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal is C/C(=C\C=O)CCC/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal?
The InChIKey is WFFINBFSJNVMMS-OACCZNHXSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-13(11-12-18)5-3-2-4-6-16(19)14-7-9-15(17)10-8-14/h4,6-12H,2-3,5H2,1H3/b6-4+,13-11+.
What are the key properties of (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal?
(2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal has a molecular weight of 276.76 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-9-(4-chlorophenyl)-3-methyl-9-oxonona-2,7-dienal is sourced from PubChem (CID 102104109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).